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Receptor
PDB id Resolution Class Description Source Keywords
1QK3 1.65 Å EC: 2.4.2.8 TOXOPLASMA GONDII HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE GMP COMPLEX TOXOPLASMA GONDII TRANSFERASE GLYCOSYLTRANSFERASE PURINE SALVAGE
Ref.: CRYSTAL STRUCTURES OF THE TOXOPLASMA GONDII HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE GMP AND -IMP COMPLEXES: COMPARISON OF PURINE BINDING INTERACTIONS WITH THE XMP COMPLEX BIOCHEMISTRY V. 38 14485 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GP A:300;
B:300;
C:300;
D:300;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 7.1 uM
363.221 C10 H14 N5 O8 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QK3 1.65 Å EC: 2.4.2.8 TOXOPLASMA GONDII HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE GMP COMPLEX TOXOPLASMA GONDII TRANSFERASE GLYCOSYLTRANSFERASE PURINE SALVAGE
Ref.: CRYSTAL STRUCTURES OF THE TOXOPLASMA GONDII HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE GMP AND -IMP COMPLEXES: COMPARISON OF PURINE BINDING INTERACTIONS WITH THE XMP COMPLEX BIOCHEMISTRY V. 38 14485 1999
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1QK4 Kd = 61 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 1QK3 Kd = 7.1 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
3 1FSG ic50 = 9.5 uM 9DG C6 H6 N4 O c1c[nH]c2c....
4 1QK5 - XMP C10 H14 N4 O9 P c1[nH+]c2c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1QK4 Kd = 61 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 1QK3 Kd = 7.1 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
3 1FSG ic50 = 9.5 uM 9DG C6 H6 N4 O c1c[nH]c2c....
4 1QK5 - XMP C10 H14 N4 O9 P c1[nH+]c2c....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3OZF - HPA C5 H4 N4 O c1[nH]c2c(....
2 1CJB Kd = 1 nM IRP C11 H15 N4 O7 P c1c(c2c([n....
3 3OZG Ki = 0.65 nM SSI C11 H17 N4 O5 P c1c(c2c([n....
4 2JBH - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
5 4IJQ Ki = 600 nM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
6 5W8V Ki = 0.006 uM 9YP C12 H21 N5 O9 P2 c1nc2c(n1C....
7 5BRN Ki = 0.5 uM 4X2 C10 H15 N4 O6 P c1nc2c(n1C....
8 4RAC Ki = 0.03 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
9 1BZY Kd = 4.6 nM IMU C11 H16 N5 O7 P c1c(c2c([n....
10 4RAO Ki = 1 uM 3L7 C13 H21 N5 O8 P2 c1nc2c(n1C....
11 4RAB Ki = 0.04 uM 3L3 C13 H19 Br N6 O8 P2 C(CN(CCO/C....
12 4RAD - 3L5 C13 H24 N6 O8 P2 c1nc2c(n1C....
13 1HMP - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
14 6BNJ Ki = 8 nM WPG C14 H22 N6 O10 P2 c1nc2c(n1[....
15 1QK4 Kd = 61 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
16 1QK3 Kd = 7.1 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
17 1FSG ic50 = 9.5 uM 9DG C6 H6 N4 O c1c[nH]c2c....
18 1QK5 - XMP C10 H14 N4 O9 P c1[nH+]c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5GP; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 G 1 1
2 5GP 1 1
3 GDP 0.828947 0.986486
4 GP3 0.815789 0.960526
5 GP2 0.805195 0.948052
6 GTP 0.797468 0.986486
7 GNH 0.794872 0.973333
8 G2P 0.777778 0.948052
9 GMV 0.775 0.960526
10 G1R 0.765432 0.973333
11 GCP 0.765432 0.960526
12 GAV 0.759036 0.948052
13 GSP 0.756098 0.935897
14 GNP 0.756098 0.960526
15 9GM 0.756098 0.960526
16 ALF 5GP 0.753086 0.9
17 GMP 0.732394 0.866667
18 GPG 0.724138 0.948052
19 G2R 0.712644 0.948052
20 ALF GDP 0.701149 0.9
21 GDP ALF 0.701149 0.9
22 GDP AF3 0.701149 0.9
23 GKE 0.692308 0.948052
24 Y9Z 0.692308 0.890244
25 GDC 0.692308 0.948052
26 GDD 0.692308 0.948052
27 YGP 0.681319 0.9125
28 G3A 0.677419 0.960526
29 G5P 0.670213 0.960526
30 GFB 0.666667 0.948052
31 GDR 0.666667 0.948052
32 GTG 0.666667 0.924051
33 6CK 0.659574 0.924051
34 3GP 0.65 0.959459
35 G G 0.648936 0.960526
36 GKD 0.645833 0.948052
37 JB2 0.645833 0.948052
38 GDX 0.639175 0.960526
39 GPD 0.639175 0.9125
40 GDP 7MG 0.635417 0.923077
41 G3D 0.617977 0.972973
42 U2G 0.617647 0.924051
43 2GP 0.609756 0.946667
44 IMP 0.609756 0.972603
45 JB3 0.607843 0.935897
46 CG2 0.605769 0.924051
47 G4P 0.604396 0.972973
48 DGP 0.60241 0.922078
49 DG 0.60241 0.922078
50 FEG 0.601942 0.890244
51 NGD 0.601942 0.948052
52 ZGP 0.596154 0.879518
53 0O2 0.595745 0.972973
54 2MD 0.584906 0.879518
55 G7M 0.583333 0.960526
56 CAG 0.583333 0.869048
57 G A A A 0.579439 0.935065
58 A G 0.579439 0.947368
59 U A G G 0.574074 0.947368
60 MGD 0.568807 0.879518
61 DBG 0.566372 0.935897
62 PGD 0.5625 0.9125
63 MD1 0.5625 0.879518
64 P2G 0.55814 0.894737
65 GCP G 0.556701 0.933333
66 FE9 0.553571 0.784946
67 P1G 0.545455 0.883117
68 GH3 0.542553 0.96
69 TPG 0.53913 0.829545
70 GPX 0.53125 0.933333
71 DGI 0.527473 0.910256
72 G1R G1R 0.525862 0.911392
73 G U 0.522936 0.911392
74 PGD O 0.521368 0.83908
75 DGT 0.521277 0.910256
76 G4M 0.520325 0.869048
77 AKW 0.513761 0.878049
78 G C 0.513514 0.911392
79 93A 0.511364 0.821429
80 IDP 0.505495 0.959459
81 MGQ 0.505155 0.948052
82 C2R 0.5 0.893333
83 A 0.5 0.905405
84 AMZ 0.5 0.905405
85 BGO 0.5 0.911392
86 AMP 0.5 0.905405
87 AIR 0.493671 0.890411
88 MGV 0.49 0.901235
89 SGP 0.488889 0.8375
90 NIA 0.488095 0.8375
91 GPC 0.474138 0.890244
92 G G G RPC 0.473684 0.886076
93 GGM 0.473684 0.888889
94 71V 0.47191 0.85
95 APC G U 0.470085 0.897436
96 R5I 0.46875 0.933333
97 R7I 0.46875 0.933333
98 MGP 0.46875 0.948052
99 35G 0.468085 0.945946
100 PCG 0.468085 0.945946
101 C2E 0.468085 0.933333
102 G1G 0.466102 0.9125
103 AAM 0.465909 0.905405
104 RMB 0.465909 0.813333
105 FAI 0.465909 0.905405
106 7RA 0.465909 0.918919
107 1RB 0.465116 0.824324
108 6G0 0.463918 0.948052
109 5GP 5GP 0.463158 0.894737
110 G G G C 0.462185 0.924051
111 RBZ 0.45977 0.815789
112 UCG 0.459016 0.923077
113 A G C C 0.458333 0.923077
114 DG DG 0.456311 0.876543
115 G U34 0.45614 0.9
116 IMO 0.449438 0.866667
117 A G U 0.446154 0.9
118 G C C C 0.443548 0.935897
119 IRN 0.443038 0.808219
120 PMO 0.43956 0.792208
121 7RP 0.438202 0.864865
122 GTA 0.436364 0.924051
123 JLN 0.433333 0.88
124 P2P 0.433333 0.842105
125 A G U U 0.42963 0.9
126 XMP 0.428571 0.907895
127 PGS 0.425532 0.804878
128 RVP 0.423529 0.84
129 G2Q 0.423077 0.948052
130 ADP 0.419355 0.906667
131 ABM 0.417582 0.857143
132 A2D 0.417582 0.881579
133 PRT 0.416667 0.945946
134 GUO 0.415842 0.932432
135 AT4 0.414894 0.871795
136 CA0 0.410526 0.883117
137 2SA 0.41 0.871795
138 1YD 0.409091 0.933333
139 4BW 0.409091 0.933333
140 A12 0.408602 0.871795
141 AP2 0.408602 0.871795
142 BA3 0.408602 0.881579
143 6C6 0.408163 0.825
144 25A 0.407767 0.906667
145 NOS 0.406977 0.813333
146 HEJ 0.40625 0.906667
147 ATP 0.40625 0.906667
148 AP5 0.404255 0.881579
149 B4P 0.404255 0.881579
150 ACQ 0.40404 0.883117
151 6IA 0.40404 0.785714
152 ANP 0.40404 0.883117
153 CGP 0.403361 0.878049
154 APC 0.402062 0.871795
155 3ZE 0.402062 0.871795
156 5FA 0.402062 0.906667
157 AQP 0.402062 0.906667
158 N6P 0.4 0.853333
159 AN2 0.4 0.894737
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QK3; Ligand: 5GP; Similar sites found with APoc: 107
This union binding pocket(no: 1) in the query (biounit: 1qk3.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1XTT U5P None
2 1XCL SAH 1.28755
3 1UPF URF 1.33929
4 1P1C SAH 1.50754
5 5GVR LMR 1.71674
6 5KVA SAM 1.71674
7 4GLW NMN 2.14592
8 1DL5 SAH 2.14592
9 3RFV NAI 2.14592
10 5OC1 FAD 2.14592
11 1GXU 2HP 2.1978
12 1JG3 ADN 2.57511
13 5LAU AR6 2.88462
14 1EXF GLY 3.00429
15 3W8X FTK 3.00429
16 3W8X FAD 3.00429
17 2C5A NAD 3.00429
18 2C5A GDC 3.00429
19 3C3Y SAH 3.00429
20 3OID NDP 3.00429
21 1NJJ GET 3.00429
22 1G51 AMP 3.00429
23 3HVJ 705 3.16742
24 1V97 FAD 3.43348
25 5THY SAH 3.43348
26 3FXU TSU 3.43348
27 5THZ SAH 3.43348
28 5TCI MLI 3.43348
29 4UHO PLP 3.43348
30 3PP0 03Q 3.43348
31 3HRD FAD 3.86266
32 1F0X FAD 3.86266
33 2AWN ADP 3.86266
34 4ZOH FAD 4.16667
35 1T3Q FAD 4.29185
36 4TVD BGC 4.29185
37 4WNK 453 4.29185
38 1IY8 NAD 4.29185
39 4OWK NGA 4.34783
40 3I6B KDO 4.44444
41 2JAH NDP 4.45344
42 1FIQ FAD 4.56621
43 1QB7 ADE 4.72103
44 4JBI NDP 4.72103
45 1RM6 FAD 4.72103
46 2YVJ FAD 4.72103
47 2W58 ADP 4.9505
48 3LN9 FLC 5.03597
49 2UUU FAD 5.15021
50 2UUU PL3 5.15021
51 1N62 FAD 5.5794
52 2MBR FAD 5.5794
53 2MBR EPU 5.5794
54 4AUT FAD 5.5794
55 5J3R GSH 5.91133
56 1RF6 S3P 6.00858
57 1RF6 GPJ 6.00858
58 3ICS FAD 6.00858
59 1XG5 NAP 6.00858
60 1M26 GAL A2G 6.01504
61 3W6X HZP 6.11354
62 2PS1 ORO 6.19469
63 2PS1 PRP 6.19469
64 5AE2 FAD 6.43777
65 5AE2 FYC 6.43777
66 1FFU FAD 6.86695
67 1GEG NAD 6.86695
68 2ZQO NGA 6.92308
69 4OYA 1VE 7.29614
70 3MB5 SAM 7.29614
71 3C3D FO1 7.29614
72 3TWO NDP 7.29614
73 5Y6Q FAD 7.40741
74 1P4A PCP 7.72532
75 1L1Q 9DA 8.06452
76 2CXG GLC GLC 8.15451
77 2FXV 5GP 8.76289
78 3MBI HSX 9.01288
79 1E8G FAD 9.01288
80 1E8G FCR 9.01288
81 5ERG SAM 9.01288
82 4PPF FLC 9.44206
83 1Q5H DUD 10.2041
84 4YSW NAI 10.3004
85 4YSW FAD 10.3004
86 1QHO MAL 10.3004
87 2NU8 COA 10.3004
88 5UBG PRT 10.6195
89 1NU4 MLA 11.3402
90 1LH0 PRP 11.7371
91 1LH0 ORO 11.7371
92 1X1R GDP 11.7978
93 3NRZ FAD 12.8049
94 5BUK FAD 14.1631
95 3VPD CIT 15.8798
96 5G5G FAD 16.1572
97 1O5O U5P 16.309
98 5VJN ADE 17.1123
99 5VJN IR8 17.1123
100 4JLS 3ZE 17.7632
101 1MZV AMP 18.0258
102 4GQY AMP 18.7879
103 6FCH PRP 19.1011
104 4P83 U5P 24.7253
105 4P86 5GP 32.2404
106 6AR9 3L4 36.0515
107 4RHY 3QG 46.7662
Pocket No.: 2; Query (leader) PDB : 1QK3; Ligand: 5GP; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 1qk3.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4LNP VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU None
2 5XH2 NPO 0.858369
3 3AJ4 SEP 1.78571
4 2A9W UMP 2.14592
5 1JG0 UMP 2.14592
6 6CDZ UMP 2.14592
7 5L2R MLA 2.57511
8 4BUZ OAD 2.57511
9 3B8I OXL 3.00429
10 3RGQ 5P5 3.20513
11 4WOH 4NP 3.61446
12 3QH2 3NM 3.61991
13 3FSY SCA 3.86266
14 3HQP FDP 3.86266
15 5MW4 5JU 3.86266
16 4FBL SPD 3.86266
17 5Y5Q DUT 4.02299
18 4C2W ANP 4.29185
19 5U97 PIT 4.29185
20 2BES RES 4.65116
21 4KCT FDP 4.72103
22 3F81 STT 4.91803
23 4DE3 DN8 6.00858
24 4RL4 PPV 6.13208
25 6BYF CIT 6.47059
26 2G86 UMP 7.29614
27 2X2T GAL NGA 8.49673
28 6GW4 CHO 8.58369
29 1J3I UMP 9.87124
30 2OG2 MLI 13.3047
31 3B9Q MLI 13.3047
32 5FII PHE 14.7059
33 2RDK MAN MAN 15.5963
34 3AB4 THR 17.4157
Pocket No.: 3; Query (leader) PDB : 1QK3; Ligand: 5GP; Similar sites found with APoc: 85
This union binding pocket(no: 3) in the query (biounit: 1qk3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1PNO NAP None
2 3MVH WFE 1.71674
3 5U19 SAH 1.71674
4 5U19 827 1.71674
5 5Y1G AKB 2.14592
6 1I1N SAH 2.21239
7 3B6R CRN 2.57511
8 3ZEI AWH 2.57511
9 2RAB FAD 2.57511
10 1QAN SAH 2.57511
11 5MZI FAD 2.57511
12 5MZI FYK 2.57511
13 3NW7 LGV 2.57511
14 5OF1 SAL 2.85714
15 3VC3 C6P 3.00429
16 1V59 FAD 3.00429
17 3RNM FAD 3.00429
18 2DKH FAD 3.00429
19 4PTN PYR 3.00429
20 3OU2 SAH 3.21101
21 3E8N VRA 3.43348
22 3E8N ATP 3.43348
23 1M2Z BOG 3.43348
24 4USQ FAD 3.43348
25 5KBE IPH 3.49345
26 2XMY CDK 3.86266
27 5YB7 FAD 3.86266
28 5YB7 ORN 3.86266
29 6C2Z P1T 3.86266
30 1T57 FMN 3.8835
31 5GZZ GSH 4.12844
32 1J0D 5PA 4.29185
33 1Q1R FAD 4.29185
34 3NTD FAD 4.29185
35 5XVG 8FX 4.29185
36 2C2A ADP 4.29185
37 3THR C2F 4.29185
38 5WO4 B7V 4.29185
39 1R18 SAH 4.40529
40 1YQZ FAD 4.72103
41 3GDN HBX 4.72103
42 4ZAH T5K 4.72103
43 2XVD AS6 4.72103
44 3OJF IMJ 4.72103
45 5TUF FAD 4.72103
46 2HNK SAH 5.02092
47 2Q4W FAD 5.15021
48 4GLL NAD 5.15021
49 5KMS FAD 5.15021
50 1FWV SGA MAG FUC 5.22388
51 2PWY SAH 5.5794
52 3GRU AMP 5.5794
53 2PQB GG9 5.5794
54 1RE8 BD2 6.00858
55 2GU8 796 6.00858
56 4DE2 DN3 6.00858
57 3VYW SAM 6.00858
58 5A89 ADP 6.41026
59 5A89 FMN 6.41026
60 4YRY FAD 6.43777
61 1PS9 FAD 6.43777
62 5VW2 FDA 6.86695
63 5VW2 NAP 6.86695
64 4QVH COA 7.29614
65 1I9G SAM 7.29614
66 4TXI FAD 7.72532
67 5JCA FAD 7.72532
68 2BRY FAD 7.72532
69 1D6S PLP MET 8.15451
70 1D6S MET PLP 8.15451
71 3S1S SAH 8.58369
72 4CQM NAP 9.01288
73 3II1 BGC 9.87124
74 5D85 P1T 9.87124
75 1QG6 TCL 9.87124
76 1QG6 NAD 9.87124
77 4Z87 GDP 10.3004
78 1VRP IOM 10.7296
79 5WS9 AMP 12.8755
80 4M37 SAH 13.7339
81 6FHO FAD 15.0215
82 5Z2L NDP 15.4506
83 1NB9 RBF 18.3673
84 1NB9 ADP 18.3673
85 3Q9T FAY 19.3133
Pocket No.: 4; Query (leader) PDB : 1QK3; Ligand: 5GP; Similar sites found with APoc: 16
This union binding pocket(no: 4) in the query (biounit: 1qk3.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2QQC AG2 None
2 1N13 AG2 None
3 2QQD AG2 1.80723
4 3W5J GDP 1.96078
5 1Y7P RIP 2.69058
6 4KFU ACP 2.83019
7 5KWW 6YA 3.43348
8 5WJ6 B4A 3.43348
9 5LUB 3Y7 3.86266
10 3CL5 SIO 3.86266
11 3P2H MTA 3.9801
12 1TVP CBI 4.29185
13 5AN1 GSH 4.56621
14 2IMG MLT 4.63576
15 3QTP 2PG 9.01288
16 4WGF HX2 13.1707
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